Calcifediol
PubChem CID: 5283731
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| Compound Synonyms | Calcifediol, Calcidiol, 25-hydroxyvitamin D3, 19356-17-3, Calcifediol anhydrous, 25-Hydroxycholecalciferol, Hidroferol, Calderol, Didrogyl, Calcifediolum, Rayaldee, Vitamin D, 25-hydroxy-, 5,6-cis-25-Hydroxyvitamin D3, Calcifediol [INN], Cholecalciferol, 25-hydroxy-, Ro 8-8892, CHEBI:17933, MFCD00867077, CALCIFEDIOL,ANHYDROUS, T0WXW8F54E, CALCIFEDIOL, ANHYDROUS, (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol, 64719-49-9, (3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol, (3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol, 9,10-Secocholesta-5,7,10(19)-triene-3beta,25-diol, 3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL, Calcifidiol, Delakmin, 25-Hydroxy vitamin D3, (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol, (1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol, U-32070E, U 32070 E, 25-hydroxyvitamin D3 / 25-hydroxycholecalciferol / calcidiol, 25-Hydroxycholescalciferol, Calcifediolum [INN-Latin], Rovimix Hy-D, Hy-D, 25-(OH)Vitamin D3, 5,6-trans-25-Hydroxycholescalciferol, UNII-T0WXW8F54E, DTXSID0022721, Ryaldee, BML2-E02, (5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol, NCGC00161326-04, 25(OH)D3, EINECS 242-990-9, Calcifediol (Standard), CALCIFEDIOL [MI], (5Z,7E)-9,10-Seco-5,7,10(19)-cholestatrien-3beta,25-diol, 5,6-trans-9,10-Seco-5,7,10(19)-cholestatrien-3beta,25-diol, Spectrum5_001931, 25-hydroxy-cholecalciferol, SCHEMBL3296, CHEMBL1040, BSPBio_001411, (3S,5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol, GTPL6921, CHEBI:94743, MSK1571, BCPP000306, DM100, HMS1361G13, HMS1791G13, HMS1989G13, HMS2089L21, HMS3402G13, (3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol, 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3beta,5Z,7E)-, BDBM50521013, CALCIFEDIOL,ANHYDROUS [VANDF], HY-32351R, LMST03020246, s1469, AKOS015965097, 1ST1571, BCP9000472, CCG-268657, CS-0800, DB00146, IDI1_033881, NCGC00161326-01, AC-31367, HY-32351, 25-Hydroxycholecalciferol, >=98% (HPLC), NS00026306, C01561, AB01275461-01, AB01275461_02, EN300-7413489, Q139307, SR-05000001468, SR-05000001468-1, 25-Hydroxyvitamin D3 monohydrate, >=99.0% (HPLC), 9,10-Secocholesta-5,7,10(19)-triene-3b,25-diol, BRD-K77175907-001-01-5, BRD-K77175907-001-06-4, BRD-K77175907-001-08-0, BRD-K77175907-002-01-3, B91135EC-8937-4D8B-A533-CCD82F33C1B0, Calcifediol, European Pharmacopoeia (EP) Reference Standard, Calcifediol, United States Pharmacopeia (USP) Reference Standard, (3S,5Z,14beta,17alpha)-9,10-secocholesta-5,7,10-triene-3,25-diol, 9,10-Secocholesta-5,7,10(19)-triene-1,25-diol, (3.beta,.5Z,7E)-, (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol, (S,Z)-3-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexanol, 1H-Indene-1-pentanol, octahydro-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]-.alpha.,.alpha.,.epsilon.,7a-tetramethyl-, (.epsilon.R,1R,3aS,4E,7aR)- |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Description | Calfcifediol is a prehormone that is produced in the liver by hydroxylation of vitamin D3 (cholecalciferol) by the enzyme cholecalciferol 25-hydroxylase. Calcifediol is then converted in the kidneys into calcitriol (1,25-(OH)2D3), a secosteroid hormone that is the active form of vitamin D. It can also be converted into 24-hydroxycalcidiol in the kidneys via 24-hydroxylation. [Wikipedia]. 25-Hydroxycholecalciferol is found in many foods, some of which are green zucchini, green bell pepper, red bell pepper, and other animal fat. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | A5A0U0, P04276, P11473, P51450, O94782, P25094, O75496, Q9NUW8, Q28037, P13053, O35084, n.a., P48281, P0DTD1, P10275 |
| Iupac Name | (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 6.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Molecular Formula | C27H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWUBBDSIWDLEOM-DTOXIADCSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -5.45 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 4.947 |
| Synonyms | (3b,5Z,7e)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3beta,5Z,7e)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3S,5Z,7e)-9,10-Secocholesta-5,7,10-triene-3,25-diol, (3β,5Z,7e)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol, (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol, 25-(OH)D, 25-Hydroxy-cholecalciferol, 25-Hydroxyvitamin D, 25-Hydroxyvitamin D3, 25(OH)D3, 3-{2-[1-(5-hydroxy-1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-ylidene]-ethylidene}-4-methylene-cyclohexanol, 5,6-cis-25-Hydroxyvitamin D3, 9,10-Secocholesta-5,7,10(19)-triene-3b,25-diol, Calcidiol, Calcifediol, Calcifediol anhydrous, Calcifediolum, Calderol, Dedrogyl, Delakmin, Diaverene, Didrogyl, Hidroferol, Vitamin D, 25-hydroxycholecalciferol |
| Substituent Name | Polycyclic triterpenoid, Triterpenoid, Steroid, Cyclohexanol, Tertiary alcohol, Cyclic alcohol, Secondary alcohol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic homopolycyclic compound |
| Compound Name | Calcifediol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 400.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.8214114000000015 |
| Inchi | InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Vulcanicola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all